3-Bromo-4-fluorobenzonitrile

HCID 123579CAS 79630-23-2

기본 정보

표준 SMILES: N#Cc1ccc(F)c(Br)c1
InChIKey: JKCYKISVUIVZCS-UHFFFAOYSA-N
분자식: C7H3BrFN
평균 분자량: 200.01 g/mol
단동위원소 질량: 198.94328942

이름 및 식별자

우선 이름: 3-Bromo-4-fluorobenzonitrile
IUPAC: 3-bromo-4-fluorobenzonitrile
영어명: 3-Bromo-4-fluorobenzonitrile
분자식: C7H3BrFN
분자량: 200.01

이름 및 동의어

3-Bromo-4-fluorobenzonitrile79630-23-2DTXSID00229815EINECS 279-200-7JKCYKISVUIVZCS-UHFFFAOYSA-RefChem:93158DTXCID50152306279-200-7InChI=1/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3HJKCYKISVUIVZCS-UHFFFAOYSA-NBenzonitrile, 3-bromo-4-fluoro-4-FLUORO-3-BROMOBENZONITRILE

이름 더 보기

LABOTEST-BB LT011432835-Cyano-2-fluorobromobenzene3-Bromo-4-fluorobenzonitrile>Benzonitrile, 3-bromo-4-fluoro-3-Bromo-4-fluorobenzonitrile98%3-Bromo-4-fluorobenzonitrile 98%3-Bromo-4-fluorobenzonitrile ,99%3-BroMo-4-fluorobenzonitrile, 97+%

MFCD000554323-bromo-4-fluoro-benzonitrile3-bromo-4-fluorobenzenecarbonitrile3-Bromo-4-flurobenzonitrile4-Cyano-1-fluoro-2-bromobenzeneAKOS005255011AC-2775CS-0007567

데이터베이스 식별자

CAS: 79630-23-2
PubChem CID: 123579
DTXSID: DTXSID00229815
EC Number: 279-200-7
Nikkaji: J320.123F

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 54 · 54-58 °F(lit.)
끓는 점: 134 · 134-136°C 33mm
밀도: 1.7286 · 1.7286 (rough estimate)
굴절률: 1.532 · 1.5320 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
수용성: 불용성
BRN: 8198509 · 8198509
InChI: InChI=1S/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKey: JKCYKISVUIVZCS-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(Br)=C1

화학적 성질

WHITE CRYSTALLINE LOW MELTING SOLID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (96%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (96%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
safety_code: 26-36-36/37/39-22
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Bromo-4-fluorobenzonitrile is mainly used as an intermediate in the synthesis of pesticides, medicines, and dyes in organic synthesis. It is obtained by adding cuprous bromide (CuBr) to 4-fluorobenzonitrile. In industrial applications, halogens can be introduced through specific chemical reactions to synthesize more complex organic compounds.